Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

摘要: This work presents two global triplet potential energy surfaces (PESs) for the high-energy reaction N2(X(1)Σ) + O((3)P) → NO(X(2)Π) N((4)S)-in particular, lowest (3)A' and (3)A″ PESs. In order to obtain energies needed fitting analytic surfaces, we carried out multireference configuration interaction (MRCI) calculations based on wave functions obtained from state-averaged complete active space self-consistent field 2280 geometries three states 2298 states. The lowest-energy at each of these were then improved by applying dynamically scaled external correlation (DSEC) method all MRCI points, resulting DSEC used construction ground-state PES symmetry. many-body component three-dimensional PESs was least-squares fitted in terms permutationally invariant polynomials mixed exponential-Gaussian bond variables. local minima as well transition structures both explored. agreement with previous work, find that reverse is barrierless surface along minimum pathway. However, have explored several new PES. Furthermore, newly found structures, independent mechanisms been illustrated path may be dynamics electronically adiabatic reactive scattering transfer.